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PUBCHEM-ZINC06380235

 MMsINC code: MMs03694046
Type: Neutral
Formula: C9H15N
SMILES:   N1(C=CC=CC1C)CCC
InChI:   InChI=1/C9H15N/c1-3-7-10-8-5-4-6-9(10)2/h4-6,8-9H,3,7H2,1-2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.226 g/mol  logS: -1.27185  SlogP: 2.1704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156573  Sterimol/B1: 2.91942  Sterimol/B2: 3.31402  Sterimol/B3: 3.79278
  Sterimol/B4: 4.14339  Sterimol/L: 11.1484 
 
 Surface and Volume Properties
  Accessible surface: 352.949  Positive charged surface: 247.784  Negative charged surface: 105.165  Volume: 165.5
  Hydrophobic surface: 289.455  Hydrophilic surface: 63.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.